(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxybutanoic acid

• ChemBase编号: 214864
• 分子式: C21H27N3O6
• 平均质量: 417.45558
• 单一同位素质量: 417.1899856
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)C(O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(O)C)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H27N3O6/c1-13(25)18(20(28)29)22-17(26)9-3-2-6-10-23-19(27)16-11-14-7-4-5-8-15(14)12-24(16)21(23)30/h4-5,7-8,13,16,18,25H,2-3,6,9-12H2,1H3,(H,22,26)(H,28,29)/t13?,16-,18+/m0/s1
• InChIKey: SIZFOSKVBBHSCF-VQGXLBNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxybutanoic acid
• IUPAC传统名: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxybutanoic acid

登记号

• PubChem SID: 164270774
• PubChem CID: 16405532

理论计算性质

• Acid pKa: 3.953626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.85467833
• LogD (pH = 7.4): -2.485681
• Log P: 0.69939023
• 摩尔折射率: 106.5079 cm^3
• 极化性: 41.3607 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds